4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol

C120H132F6N6O16 — CID 158969583

About 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol

4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol (PubChem CID 158969583) has the molecular formula C120H132F6N6O16 and a molecular weight of 2028.39 g/mol. Its IUPAC name is 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol.

Molecular Properties

• Compound Name: 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol
• PubChem CID: 158969583
• Molecular Formula: C120H132F6N6O16
• Molecular Weight: 2028.39 g/mol
• Exact Mass: 2026.96
• IUPAC Name: 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol
• SMILES: CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1ccc(O)cc1)N2.CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1ccccc1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1ccc(O)cc1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1ccccc1)N2.Oc1cccc(C2Nc3ccc(C(F)(F)F)cc3C3OCCOC23)c1.Oc1cccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3OCCO[C@H]32)c1
• InChI: InChI=1S/2C21H25NO3.2C21H25NO2.2C18H16F3NO3/c2*1-21(2,3)14-6-9-17-16(12-14)19-20(25-11-10-24-19)18(22-17)13-4-7-15(23)8-5-13;2*1-21(2,3)15-9-10-17-16(13-15)19-20(24-12-11-23-19)18(22-17)14-7-5-4-6-8-14;2*19-18(20,21)11-4-5-14-13(9-11)16-17(25-7-6-24-16)15(22-14)10-2-1-3-12(23)8-10/h2*4-9,12,18-20,22-23H,10-11H2,1-3H3;2*4-10,13,18-20,22H,11-12H2,1-3H3;2*1-5,8-9,15-17,22-23H,6-7H2/t18-,19+,20-;;18-,19+,20-;;15-,16+,17-;/m0.0.0./s1
• InChIKey: JNQCHWXNNOQMEL-ZDYAOUDLSA-N
• XLogP: 25.91
• TPSA: 263.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 6
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2028.39
LogP ≤ 5	25.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol?

The IUPAC name of 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol (CID 158969583) is 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol.

What is the SMILES notation for 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol?

The canonical SMILES for 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol is CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1ccc(O)cc1)N2.CC(C)(C)c1ccc2c(c1)C1OCCOC1C(c1ccccc1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1ccc(O)cc1)N2.CC(C)(C)c1ccc2c(c1)[C@H]1OCCO[C@H]1[C@H](c1ccccc1)N2.Oc1cccc(C2Nc3ccc(C(F)(F)F)cc3C3OCCOC23)c1.Oc1cccc([C@@H]2Nc3ccc(C(F)(F)F)cc3[C@H]3OCCO[C@H]32)c1.

What is the InChIKey of 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol?

The InChIKey is JNQCHWXNNOQMEL-ZDYAOUDLSA-N. The full InChI is InChI=1S/2C21H25NO3.2C21H25NO2.2C18H16F3NO3/c2*1-21(2,3)14-6-9-17-16(12-14)19-20(25-11-10-24-19)18(22-17)13-4-7-15(23)8-5-13;2*1-21(2,3)15-9-10-17-16(13-15)19-20(24-12-11-23-19)18(22-17)14-7-5-4-6-8-14;2*19-18(20,21)11-4-5-14-13(9-11)16-17(25-7-6-24-16)15(22-14)10-2-1-3-12(23)8-10/h2*4-9,12,18-20,22-23H,10-11H2,1-3H3;2*4-10,13,18-20,22H,11-12H2,1-3H3;2*1-5,8-9,15-17,22-23H,6-7H2/t18-,19+,20-;;18-,19+,20-;;15-,16+,17-;/m0.0.0./s1.

What are the key properties of 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol?

4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol has a molecular weight of 2028.39 g/mol, XLogP of 25.91, 6 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5S,10bR)-9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[(4aS,5S,10bR)-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;4-(9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl)phenol;9-tert-butyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;3-[9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol is sourced from PubChem (CID 158969583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).